CID 5484079

9,10-anthracenedione, 1-amino-4,5-dihydroxy-8-nitro-

Structural Information

Molecular Formula
C14H8N2O6
SMILES
C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C14H8N2O6/c15-5-1-3-7(17)11-9(5)13(19)10-6(16(21)22)2-4-8(18)12(10)14(11)20/h1-4,17-18H,15H2
InChIKey
XHTBQEDDFNUDSX-UHFFFAOYSA-N
Compound name
1-amino-4,5-dihydroxy-8-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

300.03824 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04552 158.3
[M+Na]+ 323.02746 167.4
[M-H]- 299.03096 161.8
[M+NH4]+ 318.07206 173.0
[M+K]+ 339.00140 159.4
[M+H-H2O]+ 283.03550 156.4
[M+HCOO]- 345.03644 178.3
[M+CH3COO]- 359.05209 198.4
[M+Na-2H]- 321.01291 165.2
[M]+ 300.03769 156.7
[M]- 300.03879 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe